Tebupirimfos_CONF167_octanol

Title:	Tebupirimfos_CONF167_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/393063
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H23N2O3PS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

43
Tebupirimfos_CONF167_octanol
S	1.978771	-1.217681	1.893402
P	1.871519	-0.883465	0.006286
O	1.865928	0.639480	-0.446169
O	0.568007	-1.483385	-0.764056
O	2.933620	-1.598254	-0.930287
N	-2.381261	0.522905	-1.265988
N	-2.608569	-0.656619	0.751656
C	-4.379249	0.893973	0.059830
C	-4.166641	2.411239	-0.000361
C	-4.990473	0.525749	1.408747
C	-5.334583	0.470388	-1.062512
C	-3.044016	0.207617	-0.153880
C	1.909179	1.788964	0.443847
C	-0.659727	-0.917773	-0.547029
C	-1.197029	-0.025590	-1.460068
C	-1.425938	-1.224281	0.559369
C	2.693931	2.862339	-0.274976
C	0.501103	2.218482	0.791698
C	4.287874	-1.854028	-0.511352
C	5.114891	-0.595606	-0.412085
H	-3.477012	2.750678	0.775565
H	-5.115377	2.929047	0.152843
H	-3.767603	2.726046	-0.964452
H	-5.190388	-0.542661	1.493506
H	-4.346688	0.810200	2.242278
H	-5.940186	1.049159	1.533720
H	-5.507753	-0.607704	-1.057256
H	-4.949672	0.744418	-2.045215
H	-6.302139	0.959950	-0.935239
H	2.436956	1.496703	1.355156
H	-0.657995	0.238700	-2.364564
H	-1.085984	-1.939846	1.300191
H	3.705415	2.529056	-0.509829
H	2.203062	3.164598	-1.201333
H	2.774458	3.741930	0.363728
H	-0.064076	2.499712	-0.098474
H	0.539885	3.085904	1.451711
H	-0.042358	1.432914	1.318427
H	4.276630	-2.393824	0.437731
H	4.687774	-2.522138	-1.271911
H	6.150571	-0.871862	-0.210912
H	5.095838	-0.026548	-1.341551
H	4.787696	0.049764	0.404388

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	P2	1.919482
P2	O4	1.628642
P2	O5	1.586238
P2	O3	1.588744
O3	C13	1.454411
O4	C14	1.369068
O5	C19	1.440462
N6	C12	1.332454
N6	C15	1.319439
N7	C12	1.325335
N7	C16	1.325832
C8	C9	1.533271
C8	C10	1.526028
C8	C12	1.516444
C8	C11	1.533538
C9	H22	1.091649
C9	H23	1.089865
C9	H21	1.092185
C10	H25	1.090938
C10	H26	1.091573
C10	H24	1.090252
C11	H27	1.091924
C11	H29	1.091803
C11	H28	1.090392
C13	H30	1.092909
C13	C18	1.512668
C13	C17	1.511515
C14	C15	1.385036
C14	C16	1.380269
C15	H31	1.085597
C16	H32	1.084629
C17	H35	1.090004
C17	H33	1.090566
C17	H34	1.091078
C18	H36	1.091295
C18	H37	1.090661
C18	H38	1.090830
C19	C20	1.509118
C19	H40	1.088458
C19	H39	1.091909
C20	H43	1.090957
C20	H41	1.090606
C20	H42	1.089999

Solvation input


CPCM Dielectric	-0.01904195Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1584.19506505	Eh
Nuclear Repulsion	2038.74439611	Eh
Electronic Energy	-3622.93946117	Eh
One Electron Energy	-6226.35368373	Eh
Two Electron Energy	2603.41422256	Eh
Potential Energy	-3163.11913541	Eh
Kinetic Energy	1578.92407036	Eh
Virial Ratio	2.00333835
Dispersion correction	-0.023053402	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-10.80394	12.19429	1.39036
y	21.07811	-20.00034	1.07778
z	0.26837	-0.74060	-0.47223
μ [Debye]			4.62977

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1584.19506505	Eh
Final Single Point Energy	-1584.21811846
CPCM Dielectric	-0.01904195	Eh
Nuclear Repulsion	2038.74439611	Eh
Dispersion correction	-0.023053402	Eh

Report data

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